1,4,7-triazaspiro[4.4]nona-1,3,6,8-tetraene

C6H5N3 — CID 91535751

IUPAC1,4,7-triazaspiro[4.4]nona-1,3,6,8-tetraene
SMILESC1=CC2(C=N1)N=CC=N2
InChIInChI=1S/C6H5N3/c1-2-7-5-6(1)8-3-4-9-6/h1-5H
InChIKeyVYTBFEFBKGFADO-UHFFFAOYSA-N
MW119.13 g/mol
LogP0.44
Rot. Bonds

About 1,4,7-triazaspiro[4.4]nona-1,3,6,8-tetraene

1,4,7-triazaspiro[4.4]nona-1,3,6,8-tetraene (PubChem CID 91535751) has the molecular formula C6H5N3 and a molecular weight of 119.13 g/mol. Its IUPAC name is 1,4,7-triazaspiro[4.4]nona-1,3,6,8-tetraene.

Molecular Properties

Compound Name1,4,7-triazaspiro[4.4]nona-1,3,6,8-tetraene
PubChem CID91535751
Molecular FormulaC6H5N3
Molecular Weight119.13 g/mol
Exact Mass119.05
IUPAC Name1,4,7-triazaspiro[4.4]nona-1,3,6,8-tetraene
SMILESC1=CC2(C=N1)N=CC=N2
InChIInChI=1S/C6H5N3/c1-2-7-5-6(1)8-3-4-9-6/h1-5H
InChIKeyVYTBFEFBKGFADO-UHFFFAOYSA-N
XLogP0.44
TPSA37.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.13
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,4,7-triazaspiro[4.4]nona-1,3,6,8-tetraene?
The IUPAC name of 1,4,7-triazaspiro[4.4]nona-1,3,6,8-tetraene (CID 91535751) is 1,4,7-triazaspiro[4.4]nona-1,3,6,8-tetraene.
What is the SMILES notation for 1,4,7-triazaspiro[4.4]nona-1,3,6,8-tetraene?
The canonical SMILES for 1,4,7-triazaspiro[4.4]nona-1,3,6,8-tetraene is C1=CC2(C=N1)N=CC=N2.
What is the InChIKey of 1,4,7-triazaspiro[4.4]nona-1,3,6,8-tetraene?
The InChIKey is VYTBFEFBKGFADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3/c1-2-7-5-6(1)8-3-4-9-6/h1-5H.
What are the key properties of 1,4,7-triazaspiro[4.4]nona-1,3,6,8-tetraene?
1,4,7-triazaspiro[4.4]nona-1,3,6,8-tetraene has a molecular weight of 119.13 g/mol, XLogP of 0.44, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7-triazaspiro[4.4]nona-1,3,6,8-tetraene is sourced from PubChem (CID 91535751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).